Spectroscopic, Structural and Thermal Properties of Three New Metal Nitrates Templated by DABCO: (C6H14N2)[MII(H2O)6](NO3)4 with MII: Mn, Ni and Zn

Hassan, Dhouha Ben; Naı̈li, Houcine; Rekik, Walid

doi:10.1007/s10904-020-01495-9

Cited by 6 publications

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“…Designed hybrid materials possess exceptional physical properties, such as optical properties for applications in the fields of optoelectronics, mechanical and energy [1][2][3][4]. The synthesis of hybrid materials offers an innovative route to design a variety of astonishing materials with industrial applications [5][6][7][8][9][10][11][12][13][14]. Recently, huge structures of metal-organic materials have been reported [15], displaying various architectures with; one-dimensional (1-D) [16], two-dimensional (2-D) [3,17], and three-dimensional (3-D) [18] connections between inorganic and organic species.…”

Section: Introductionmentioning

confidence: 99%

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

et al. 2023

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Single crystals of a new organic–inorganic hybrid compound (C3H7N6)2[ZnCl4]·H2O was synthesized and characterized by X-ray diffraction at room temperature, FT-IR and FT-Raman spectroscopies, optical absorption and photoluminescence behavior. The title compound belongs to the triclinic space group P1¯, and in the crystal structure, the inorganic layers are built from tetrachloridozincate anions [ZnCl4]2− and free water molecules, linked together by O–H···Cl hydrogen bonds and halogen···halogen interactions. In addition, Hirshfeld surfaces and 2D fingerprint plots estimate the weak intermolecular interactions accountable for the generation of crystal packing. The optimized geometry, vibrational frequencies and various thermodynamic parameters of the title compound calculated using density functional theory (DFT) methods are in agreement with the experimental values. The theoretical calculations were performed using the DFT method at WB97XD/Lanl2dz basis set levels and we discussed topological analysis of atoms in molecules (AIM) at the BCP point. A detailed interpretation of the IR and Raman spectra were reported. Additionally, the simulated spectrum satisfactorily coincided with the experimental UV-Visible spectrum. A wide band gap exceeding 4 eV of the synthesized compound was recorded. The photoluminescence (PL) was characterized through two bands successively at 453 and 477 nm. Ultimately, antimicrobial activity and enzymatic inhibition assays of the complex were also investigated through microbial strains, agar diffusion method, minimum inhibitory concentration (MIC) determination, lipase and phospholipase A2 inhibition.

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Section: Introductionmentioning

confidence: 99%

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

et al. 2023

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Electronic studies, biological activities and nonlinear optical properties of a new non-centrosymmetric piperazinediium tetrabromidozincate(II)

et al. 2021

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The new non-centrosymmetric hybrid crystal (C 4 H 12 N 2 )[ZnBr 4 ] was synthesized under slow evaporation method at ambient temperature. The obtained compound is crystalized in the orthorhombic system, space group P2 1 2 1 2 1 , a = 8.473 (16) Å, b = 11.469 (18) Å, c = 12.256(2) Å, V = 1191.1 (4) Å 3 and Z = 4. The isolated [ZnBr 4 ] 2− tetrahedra and (C 4 H 12 N 2 ) 2+ cations associated together by N-H⋯Br hydrogen bonds to form layers parallel to (a, b) plane characterize the crystal structure of the Zn(II) complex. The presence of the functional groups in the crystal was proven by the real-time infrared (RTIR) spectroscopic results. The first-principles density functional theory was conducted to explore the band structure and total and partial densities of state. The hybrid compound shows a direct band gap of 4.04 eV. The evaluation of the biological activity of the synthesized compound was carried out by agar well diffusion method, indicating strong antibacterial and moderate antifungal inhibitory activities. The tested compound's MIC was 500 µg/mL against Bacillus subtilis. As for the Kurtz-Perry powder method, it demonstrated that the second-harmonic generation measurements showed a nonlinear optical activity for the title compound (C 4 H 12 N 2 )[ZnBr 4 ] with a maximum intensity of ca. 19% and 60% compared with the reference samples of urea and KDP, respectively.

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Experimental and theoretical investigations on structural-function relationship of new iron (III) complex with 2-(Ammoniomethyl)pyridinium cation as ligand: A promising material for green solar cells

Hamdi

Mhadhbi

Issaoui

et al. 2022

Journal of Molecular Structure

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Spectroscopic, Structural and Thermal Properties of Three New Metal Nitrates Templated by DABCO: (C6H14N2)[MII(H2O)6](NO3)4 with MII: Mn, Ni and Zn

Cited by 6 publications

References 50 publications

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

Physico-Chemical Characterization, DFT Modeling and Biological Activities of a New Zn (II) Complex Containing Melamine as a Template

Electronic studies, biological activities and nonlinear optical properties of a new non-centrosymmetric piperazinediium tetrabromidozincate(II)

Experimental and theoretical investigations on structural-function relationship of new iron (III) complex with 2-(Ammoniomethyl)pyridinium cation as ligand: A promising material for green solar cells

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